2-(4,5-dichloro-1H-imidazol-1-yl)-N-[(methylcarbamothioyl)amino]acetamide

• ChemBase编号: 82527
• 分子式: C7H9Cl2N5OS
• 平均质量: 282.15026
• 单一同位素质量: 280.99048629
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)NNC(=S)NC
• Canonical SMILES: CNC(=S)NNC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C7H9Cl2N5OS/c1-10-7(16)13-12-4(15)2-14-3-11-5(8)6(14)9/h3H,2H2,1H3,(H,12,15)(H2,10,13,16)
• InChIKey: GLUGJLLOZZSAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-[(methylcarbamothioyl)amino]acetamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N-[(methylcarbamothioyl)amino]acetamide
• 别名: N1-methyl-2-[2-(4,5-dichloro-1H-imidazol-1-yl)acetyl]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00105483
• PubChem SID: 162069646
• PubChem CID: 2778697

理论计算性质

• Acid pKa: 8.461722
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.08150146
• LogD (pH = 7.4): 0.051445037
• Log P: 0.08332048
• 摩尔折射率: 66.9185 cm^3
• 极化性: 25.462957 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true